Basic information
- CAS
31654-38-3- Standard SMILES
CC(Br)C(=O)NC(C)C(=O)O- InChIKey
ADQOGAQFIJCUCU-UHFFFAOYSA-N- Molecular formula
- C6H10BrNO3
- Average molar mass
- 224.05 g/mol
Names & identifiers
- Preferred name
- N-(DL-2-Bromopropionyl)-DL-alanine
- IUPAC
- 2-(2-bromopropanoylamino)propanoic acid
- English name
- N-(DL-2-bromopropionyl)-DL-alanine
- Molecular formula
- C6H10BrNO3
- Molecular weight
- 224.05
Names & synonyms
31654-38-3N-(DL-2-Bromopropionyl)-DL-alanine2-(2-bromopropanoylamino)propanoic acid2-[(2-bromopropanoyl)amino]propanoic acidN-(2-Bromo-1-oxopropyl)alanine2-(2-bromopropanamido)propanoic acidNSC60389EINECS 250-752-0(2S)-2-(2-Bromopropanamido)propanoic acid63MU8E9PENSCHEMBL5194172DTXSID60953624
Show more names
N-(2-broMopropanoyl)alanineAlanine, N-(2-bromo-1-oxopropyl)-N-(2-Bromo-1-oxopropyl)-DL-alanine(±)-N-(2-Bromo-1-oxopropyl)alanine
ADQOGAQFIJCUCU-UHFFFAOYSA-NAlanine,N-(2-bromo-1-oxopropyl)-2-BROMOPROPIONYL-D,L-ALANINEMFCD00020394NSC 60389NSC-60389NSC163099AKOS024319055
Database identifiers
- CAS
31654-38-3- PubChem CID
- 97933
- DTXSID
DTXSID60953624- UNII
- 63MU8E9PEN
- EC Number
- 250-752-0
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 402.298 · 402.298±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.577 · 1.577±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.271 · 3.271±0.10(predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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